gadolinium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;dihydrate

C21H16F3GdNO5 — CID 177066561

About gadolinium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;dihydrate

gadolinium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;dihydrate (PubChem CID 177066561) has the molecular formula C21H16F3GdNO5 and a molecular weight of 576.61 g/mol. Its IUPAC name is gadolinium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;dihydrate.

Molecular Properties

• Compound Name: gadolinium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;dihydrate
• PubChem CID: 177066561
• Molecular Formula: C21H16F3GdNO5
• Molecular Weight: 576.61 g/mol
• Exact Mass: 577.02
• IUPAC Name: gadolinium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;dihydrate
• SMILES: O.O.O=C(c1c(O)c2c3ccccc3ccc2n(-c2ccccc2)c1=O)C(F)(F)F.[Gd]
• InChI: InChI=1S/C21H12F3NO3.Gd.2H2O/c22-21(23,24)19(27)17-18(26)16-14-9-5-4-6-12(14)10-11-15(16)25(20(17)28)13-7-2-1-3-8-13;;;/h1-11,26H;;2*1H2
• InChIKey: AJNHSISWBMODFY-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 122.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of gadolinium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;dihydrate?

The IUPAC name of gadolinium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;dihydrate (CID 177066561) is gadolinium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;dihydrate.

What is the SMILES notation for gadolinium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;dihydrate?

The canonical SMILES for gadolinium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;dihydrate is O.O.O=C(c1c(O)c2c3ccccc3ccc2n(-c2ccccc2)c1=O)C(F)(F)F.[Gd].

What is the InChIKey of gadolinium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;dihydrate?

The InChIKey is AJNHSISWBMODFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO3.Gd.2H2O/c22-21(23,24)19(27)17-18(26)16-14-9-5-4-6-12(14)10-11-15(16)25(20(17)28)13-7-2-1-3-8-13;;;/h1-11,26H;;2*1H2.

What are the key properties of gadolinium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;dihydrate?

gadolinium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;dihydrate has a molecular weight of 576.61 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for gadolinium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;dihydrate is sourced from PubChem (CID 177066561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).